4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C30H37N5O6S — CID 98094540

About 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094540) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98094540
• Molecular Formula: C30H37N5O6S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc(OC)c1OC
• InChI: InChI=1S/C30H37N5O6S/c1-16-11-12-20(17(2)13-16)35(30(38)27-23(31)24(28(32)36)34-42-27)25(29(37)33-19-9-7-6-8-10-19)18-14-21(39-3)26(41-5)22(15-18)40-4/h11-15,19,25H,6-10,31H2,1-5H3,(H2,32,36)(H,33,37)/t25-/m1/s1
• InChIKey: XBXMNUOEVXVZOH-RUZDIDTESA-N
• XLogP: 4.30
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98094540) is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc(OC)c1OC.

What is the InChIKey of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is XBXMNUOEVXVZOH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-16-11-12-20(17(2)13-16)35(30(38)27-23(31)24(28(32)36)34-42-27)25(29(37)33-19-9-7-6-8-10-19)18-14-21(39-3)26(41-5)22(15-18)40-4/h11-15,19,25H,6-10,31H2,1-5H3,(H2,32,36)(H,33,37)/t25-/m1/s1.

What are the key properties of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 595.72 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).